(5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid;hydrochloride

C16H28ClN3O2 — CID 90655303

IUPAC(5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid;hydrochloride
SMILESCC(C)CCn1cnc2c1CC[C@@](CCCN)(C(=O)O)C2.Cl
InChIInChI=1S/C16H27N3O2.ClH/c1-12(2)5-9-19-11-18-13-10-16(15(20)21,6-3-8-17)7-4-14(13)19;/h11-12H,3-10,17H2,1-2H3,(H,20,21);1H/t16-;/m1./s1
InChIKeyZKDOGGVTIBLFAB-PKLMIRHRSA-N
MW329.87 g/mol
LogP2.65
Rot. Bonds7

About (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid;hydrochloride

(5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid;hydrochloride (PubChem CID 90655303) has the molecular formula C16H28ClN3O2 and a molecular weight of 329.87 g/mol. Its IUPAC name is (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid;hydrochloride
PubChem CID90655303
Molecular FormulaC16H28ClN3O2
Molecular Weight329.87 g/mol
Exact Mass329.19
IUPAC Name(5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid;hydrochloride
SMILESCC(C)CCn1cnc2c1CC[C@@](CCCN)(C(=O)O)C2.Cl
InChIInChI=1S/C16H27N3O2.ClH/c1-12(2)5-9-19-11-18-13-10-16(15(20)21,6-3-8-17)7-4-14(13)19;/h11-12H,3-10,17H2,1-2H3,(H,20,21);1H/t16-;/m1./s1
InChIKeyZKDOGGVTIBLFAB-PKLMIRHRSA-N
XLogP2.65
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5r)-5-(3-Aminopropyl)-1-Propyl-4,5,6,7-Tetrahydro-1h-Benzimidazole-5-Carboxylic Acid
CID 76871913
4,5,6,7-Tetrahydro-1H-benzo(d)imidazole-5-carboxylic acid hydrochloride
CID 53231038
(5R)-5-(3-aminopropyl)-1-cyclohexyl-6,7-dihydro-4H-benzimidazole-5-carboxylic acid
CID 90655305
5-(3-aminopropyl)-1-[2-(4-cyclohexylcyclohexyl)ethyl]-6,7-dihydro-4H-benzimidazole-5-carboxylic acid
CID 90655307
4,5,6,7-Tetrahydro-1H-benzoimidazole-5-carboxylic acid
CID 11030183
3-[(5R)-5-carboxy-1-propyl-6,7-dihydro-4H-benzimidazol-5-yl]propylazanium
CID 117072105
1-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-6-carboxylic acid
CID 10487604
2-(propan-2-yl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
CID 66686591
methyl 4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylate hydrochloride
CID 69915655
1-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-6-carboxylic acid hydrochloride
CID 70055850
Methyl 4,5,6,7-tetrahydro-1H-benzo[d]imidazole-6-carboxylate
CID 14856793
2-(4,4-Difluorocyclohexyl)-1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid
CID 81937531

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid;hydrochloride?
The IUPAC name of (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid;hydrochloride (CID 90655303) is (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid;hydrochloride is CC(C)CCn1cnc2c1CC[C@@](CCCN)(C(=O)O)C2.Cl.
What is the InChIKey of (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid;hydrochloride?
The InChIKey is ZKDOGGVTIBLFAB-PKLMIRHRSA-N. The full InChI is InChI=1S/C16H27N3O2.ClH/c1-12(2)5-9-19-11-18-13-10-16(15(20)21,6-3-8-17)7-4-14(13)19;/h11-12H,3-10,17H2,1-2H3,(H,20,21);1H/t16-;/m1./s1.
What are the key properties of (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid;hydrochloride?
(5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid;hydrochloride has a molecular weight of 329.87 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-aminopropyl)-1-(3-methylbutyl)-6,7-dihydro-4H-benzimidazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 90655303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).